First-principles study of the surface properties of U-Mo system
作者: Zhi-Gang MeiLinyun LiangAbdellatif M. Yacout
作者单位: 1Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439, USA
刊名: Computational Materials Science, 2018, Vol.142 , pp.355-360
来源数据库: Elsevier Journal
DOI: 10.1016/j.commatsci.2017.10.033
关键词: U-Mo alloysDFT calculationsSurface properties
英文摘要: Abstract(#br)U-Mo alloys are promising fuels for future high-performance research reactors with low enriched uranium. Surface properties, such as surface energy, are important inputs for mesoscale simulations (e.g., phase field method) of fission gas bubble behaviors in irradiated nuclear fuels. The lack of surface energies of U-Mo alloys prevents an accurate modeling of the morphology of gas bubbles and gas bubble-induced fuel swelling. To this end, we study the surface properties of U-Mo system, including bcc Mo, α-U, γ-U, and γ U-Mo alloys. All surfaces up to a maximum Miller index of three and two are calculated for cubic Mo and γ-U and non-cubic α-U, respectively. The equilibrium crystal shapes of bcc Mo, α-U and γ-U are constructed using the calculated surface energies. The dominant...
全文获取路径: Elsevier  (合作)
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影响因子:1.878 (2012)

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关键词翻译
关键词翻译
  • properties 道具
  • study 学习
  • surface 
  • alloys 多组分胶
  • system 
  • DFT Diagnostic Function Test